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Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18). / Pavlova, M. S.; Chizhik, V. I.

в: Russian Chemical Bulletin, Том 58, № 8, 01.08.2009, стр. 1569-1575.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Pavlova, MS & Chizhik, VI 2009, 'Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18)', Russian Chemical Bulletin, Том. 58, № 8, стр. 1569-1575. https://doi.org/10.1007/s11172-009-0215-z

APA

Pavlova, M. S., & Chizhik, V. I. (2009). Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18). Russian Chemical Bulletin, 58(8), 1569-1575. https://doi.org/10.1007/s11172-009-0215-z

Vancouver

Pavlova MS, Chizhik VI. Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18). Russian Chemical Bulletin. 2009 Авг. 1;58(8):1569-1575. https://doi.org/10.1007/s11172-009-0215-z

Author

Pavlova, M. S. ; Chizhik, V. I. / Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18). в: Russian Chemical Bulletin. 2009 ; Том 58, № 8. стр. 1569-1575.

BibTeX

@article{fb9e596d3389440da8dfceaaebd11942,
title = "Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18)",
abstract = "Characteristic features of the structure of Ca2+ hydration shells were considered. The results of quantum chemical calculations were compared with experimental data obtained from the study of nuclear magnetic relaxation of deuterons in aqueous solutions of calcium salts. The influence of the basis set and computational procedure on the calculated 2D quadrupole coupling constants (QCC) in isolated water molecule was investigated. The 2D QCC in molecular clusters (D2O)5 and Ca2+(D2O)n (n =6, 8, 10, 18) were calculated using the B3LYP/6-31 ++G** density functional method.",
keywords = "2D quadrupole coupling constants, Ab initio quantum chemical calculations, B3LYP functional, Density functional theory, Molecular clusters, NMR relaxation, Quantum chemical calculations",
author = "Pavlova, {M. S.} and Chizhik, {V. I.}",
year = "2009",
month = aug,
day = "1",
doi = "10.1007/s11172-009-0215-z",
language = "English",
volume = "58",
pages = "1569--1575",
journal = "Russian Chemical Bulletin",
issn = "1066-5285",
publisher = "Springer Nature",
number = "8",

}

RIS

TY - JOUR

T1 - Quadrupole coupling constants of deuterons in molecular clusters Ca2+(D2O)n (n = 6, 8, 10, 18)

AU - Pavlova, M. S.

AU - Chizhik, V. I.

PY - 2009/8/1

Y1 - 2009/8/1

N2 - Characteristic features of the structure of Ca2+ hydration shells were considered. The results of quantum chemical calculations were compared with experimental data obtained from the study of nuclear magnetic relaxation of deuterons in aqueous solutions of calcium salts. The influence of the basis set and computational procedure on the calculated 2D quadrupole coupling constants (QCC) in isolated water molecule was investigated. The 2D QCC in molecular clusters (D2O)5 and Ca2+(D2O)n (n =6, 8, 10, 18) were calculated using the B3LYP/6-31 ++G** density functional method.

AB - Characteristic features of the structure of Ca2+ hydration shells were considered. The results of quantum chemical calculations were compared with experimental data obtained from the study of nuclear magnetic relaxation of deuterons in aqueous solutions of calcium salts. The influence of the basis set and computational procedure on the calculated 2D quadrupole coupling constants (QCC) in isolated water molecule was investigated. The 2D QCC in molecular clusters (D2O)5 and Ca2+(D2O)n (n =6, 8, 10, 18) were calculated using the B3LYP/6-31 ++G** density functional method.

KW - 2D quadrupole coupling constants

KW - Ab initio quantum chemical calculations

KW - B3LYP functional

KW - Density functional theory

KW - Molecular clusters

KW - NMR relaxation

KW - Quantum chemical calculations

UR - http://www.scopus.com/inward/record.url?scp=77955720045&partnerID=8YFLogxK

U2 - 10.1007/s11172-009-0215-z

DO - 10.1007/s11172-009-0215-z

M3 - Article

AN - SCOPUS:77955720045

VL - 58

SP - 1569

EP - 1575

JO - Russian Chemical Bulletin

JF - Russian Chemical Bulletin

SN - 1066-5285

IS - 8

ER -

ID: 36838503